124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.876000 0.000000 0.000000 }, { 2.391798 11.632656 0.000000 }, { 4.679174 3.814970 15.184848 }] Mn 13.917695 9.251124 8.302467 0.932588 Mn 9.422005 5.585750 14.474805 0.932076 Mn 5.029277 6.196502 6.882381 0.932677 Mn 9.524967 9.861876 0.710043 0.932474 H 8.291975 3.991292 8.154263 0.277882 H 13.435774 12.412500 11.743961 0.117305 H 11.717004 13.511220 8.306112 0.125023 H 9.608331 4.512621 11.308156 0.127281 H 8.274950 5.671868 10.213329 0.117367 H 7.777769 6.023691 8.770768 0.121886 H 10.573448 5.328536 7.619757 0.130950 H 9.306528 7.942074 10.331771 0.130096 H 11.125188 9.213762 9.897484 0.083685 H 12.458798 6.648787 7.350985 0.086724 H 15.707066 10.036879 14.623009 0.277887 H 6.422464 6.694489 11.033311 0.117294 H 5.692413 8.599321 14.471160 0.125025 H 14.931309 8.852489 11.469116 0.127264 H 14.064355 10.392018 12.563943 0.117348 H 13.819872 10.949869 14.006504 0.121890 H 9.258565 4.256501 -0.027333 0.130925 H 11.632909 9.838792 12.445501 0.130066 H 10.021004 8.313512 12.879788 0.083663 H 7.585662 2.675679 0.241439 0.086706 H 10.654997 11.456334 7.030585 0.277894 H 5.511198 3.035126 3.440887 0.117304 H 7.229968 1.936406 6.878736 0.125028 H 9.338641 10.935005 3.876692 0.127271 H 10.672022 9.775758 4.971519 0.117363 H 11.169203 9.423935 6.414080 0.121893 H 8.373524 10.119090 7.565091 0.130960 H 9.640444 7.505552 4.853077 0.130091 H 7.821784 6.233864 5.287364 0.083680 H 6.488174 8.798839 7.833863 0.086720 H 3.239906 5.410747 0.561839 0.277899 H 12.524508 8.753137 4.151537 0.117300 H 13.254559 6.848305 0.713688 0.125043 H 4.015663 6.595137 3.715732 0.127266 H 4.882617 5.055608 2.620905 0.117352 H 5.127100 4.497757 1.178344 0.121912 H 5.009233 7.376155 0.027333 0.130952 H 7.314063 5.608834 2.739347 0.130083 H 8.925968 7.134114 2.305060 0.083673 H 11.361310 12.771947 14.943409 0.086723 C 9.318954 3.352968 9.678822 0.269069 C 12.763850 14.316309 11.760665 -0.018314 C 12.599795 12.751466 9.940002 -0.006151 C 13.002721 13.054799 11.230714 -0.179764 C 12.939980 11.404080 9.359940 0.558464 C 11.972269 13.717403 9.177722 -0.236861 C 9.742788 3.655920 10.968016 -0.236082 C 9.746508 6.457225 9.047132 0.175199 C 13.189099 14.655272 13.156152 0.614516 C 8.508616 5.631932 9.271868 -0.110062 C 10.679805 6.098842 8.129968 -0.208267 C 9.935809 7.649540 9.713747 -0.200487 C 11.045472 8.395463 9.460160 0.081340 C 11.815713 6.916512 7.967490 0.101232 C 16.125480 8.902386 13.098450 0.269081 C 4.692988 7.736068 11.016607 -0.018367 C 6.258808 7.581605 12.837270 -0.006125 C 5.880542 7.248027 11.546558 -0.179766 C 7.510072 6.977031 13.417332 0.558440 C 5.439045 8.390811 13.599550 -0.236825 C 15.743376 8.548251 11.809256 -0.236103 C 12.998722 9.108783 13.730140 0.175173 C 4.275327 7.387799 9.621120 0.614574 C 14.056413 10.155097 13.505404 -0.110055 C 13.161798 8.122431 14.647304 -0.208288 C 11.792714 9.163490 13.063525 -0.200543 C 10.838592 8.226791 13.317112 0.081302 C 12.132113 7.174476 14.809782 0.101210 C 9.628018 12.094658 5.506026 0.269069 C 6.183122 1.131317 3.424183 -0.018320 C 6.347177 2.696160 5.244846 -0.006138 C 5.944251 2.392827 3.954134 -0.179752 C 6.006992 4.043546 5.824908 0.558456 C 6.974703 1.730223 6.007126 -0.236845 C 9.204184 11.791706 4.216832 -0.236095 C 9.200464 8.990401 6.137716 0.175193 C 5.757873 0.792354 2.028696 0.614520 C 10.438356 9.815694 5.912980 -0.110061 C 8.267167 9.348784 7.054880 -0.208265 C 9.011163 7.798086 5.471101 -0.200501 C 7.901500 7.052163 5.724688 0.081338 C 7.131259 8.531114 7.217358 0.101242 C 2.821492 6.545240 2.086398 0.269080 C 14.253984 7.711558 4.168241 -0.018358 C 12.688164 7.866021 2.347578 -0.006126 C 13.066430 8.199599 3.638290 -0.179766 C 11.436900 8.470595 1.767516 0.558452 C 13.507927 7.056815 1.585298 -0.236809 C 3.203596 6.899375 3.375592 -0.236089 C 5.948250 6.338843 1.454708 0.175186 C 14.671645 8.059827 5.563728 0.614566 C 4.890559 5.292529 1.679444 -0.110056 C 5.785174 7.325195 0.537544 -0.208268 C 7.154258 6.284136 2.121323 -0.200520 C 8.108380 7.220835 1.867736 0.081318 C 6.814859 8.273150 0.375066 0.101248 N 8.643009 4.258129 8.892247 -0.363665 N 12.027263 8.037886 8.629549 -0.229196 N 15.375000 9.746777 13.885025 -0.363663 N 10.991111 7.193102 14.147723 -0.229125 N 10.303963 11.189497 6.292601 -0.363667 N 6.919709 7.409740 6.555299 -0.229209 N 3.571972 5.700849 1.299823 -0.363648 N 7.955861 8.254524 1.037125 -0.229175 O 13.507998 10.552293 10.085776 -0.556999 O 12.656488 11.180693 8.146671 -0.565478 O 10.709183 4.217258 13.540329 -0.587529 O 13.670232 13.713282 13.847063 -0.551562 O 8.230009 6.249104 12.691496 -0.557034 O 7.785977 7.209724 14.630601 -0.565502 O 14.998911 7.714709 9.236943 -0.587572 O 5.101116 6.726809 8.930209 -0.551541 O 5.438974 4.895333 5.099072 -0.557032 O 6.290484 4.266933 7.038177 -0.565485 O 8.237789 11.230368 1.644519 -0.587565 O 5.276740 1.734344 1.337785 -0.551490 O 10.716963 9.198522 2.493352 -0.557028 O 11.160995 8.237902 0.554247 -0.565464 O 3.948061 7.732917 5.947905 -0.587573 O 13.845856 8.720817 6.254639 -0.551523 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 13.917695 9.251124 8.302467 0.932588 165.039154 0.40309787E+04 0.15468947E+06 23.469371 19.980295 0.264320 1.850826 0.999936 56.408171 166.589035 0.429765 0.371385 -1.170697 0.064288 0.020657 -0.010561 0.068347 0.021871 0.027519 -0.027061 -0.040845 0.031668 -0.055564 0.015409 0.040155 27.188010 27.567531 -7.194566 -1.844056 27.227115 5.802870 26.769384 4.754823 2 Mn 9.422005 5.585750 14.474805 0.932076 165.113025 0.40332207E+04 0.15479974E+06 23.477960 19.987266 0.263463 1.850514 0.999936 56.417521 166.639258 0.429637 0.371438 -1.170635 -0.033082 -0.058683 0.010537 0.068184 0.011749 -0.020855 0.032406 0.054765 0.032116 -0.055424 0.015264 0.040161 27.198357 24.411711 -6.547051 5.315050 30.404561 -2.976760 26.778798 4.754304 3 Mn 5.029277 6.196502 6.882381 0.932677 165.019989 0.40304046E+04 0.15466109E+06 23.467031 19.978420 0.264539 1.850902 0.999936 56.406044 166.576370 0.429802 0.371368 -1.170717 -0.064340 -0.020690 0.010580 0.068408 0.021953 0.027516 -0.027085 -0.040798 0.031436 -0.055604 0.015463 0.040141 27.185159 27.564676 -7.193533 -1.843738 27.224066 5.802100 26.766734 4.754808 4 Mn 9.524967 9.861876 0.710043 0.932474 165.053903 0.40314029E+04 0.15471052E+06 23.471229 19.981738 0.264102 1.850755 0.999936 56.409612 166.598357 0.429735 0.371400 -1.170680 0.033171 0.058805 -0.010585 0.068340 0.011977 -0.020909 0.032381 0.054798 0.031564 -0.055501 0.015396 0.040105 27.190339 24.404375 -6.544675 5.313159 30.395355 -2.975450 26.771286 4.754785 5 H 8.291975 3.991292 8.154263 0.277882 0.629654 0.39592218E+01 0.33071775E+02 1.283724 1.216670 -1.007468 2.479584 0.999977 2.746515 7.432637 0.522988 1.402061 -0.683064 -0.014979 -0.011415 -0.026788 0.032746 -0.007245 0.010218 0.006677 -0.037893 0.009446 -0.026246 0.005965 0.020281 1.328749 1.219973 0.050337 0.324836 1.266368 0.118116 1.499906 -0.000098 6 H 13.435774 12.412500 11.743961 0.117305 1.126484 0.79940383E+01 0.78718283E+02 1.794194 1.653377 -1.354782 2.229678 0.994860 3.705345 10.499098 0.485052 1.282356 -0.706282 0.021310 -0.022993 0.019114 0.036717 -0.006196 0.006998 -0.004470 0.001071 -0.005330 -0.007392 -0.004612 0.012004 1.883043 1.507181 -0.350344 0.276921 2.226870 -0.377805 1.915077 -0.000232 7 H 11.717004 13.511220 8.306112 0.125023 1.125509 0.81230971E+01 0.80009598E+02 1.783597 1.661916 -1.049743 2.385778 0.997029 3.507010 9.817450 0.487706 1.275052 -0.709948 -0.006420 -0.007084 -0.032199 0.033588 -0.003017 0.006486 -0.000323 -0.006238 0.028627 -0.010873 -0.000938 0.011811 1.847091 1.498240 0.015972 0.385173 1.795591 0.257885 2.247441 0.000121 8 H 9.608331 4.512621 11.308156 0.127281 1.049359 0.75648251E+01 0.74249229E+02 1.779673 1.660853 -1.402227 2.217067 0.993082 3.833321 11.223701 0.456371 1.367397 -0.687751 -0.003615 0.032581 0.013567 0.035477 -0.001897 0.005708 0.003624 -0.017383 -0.009635 -0.011788 0.000567 0.011221 1.858788 1.418606 -0.241977 0.051826 2.403043 0.203700 1.754715 -0.000458 9 H 8.274950 5.671868 10.213329 0.117367 1.033023 0.75735225E+01 0.74194594E+02 1.766432 1.662341 -1.038695 2.381136 0.996062 3.717893 10.798579 0.456939 1.368275 -0.689136 -0.009153 -0.007327 0.032480 0.034531 0.006056 -0.004731 -0.002260 -0.007520 -0.003882 -0.008109 -0.001445 0.009554 1.837758 1.591748 -0.110530 -0.237640 1.600881 0.026655 2.320644 -0.000152 10 H 7.777769 6.023691 8.770768 0.121886 0.994481 0.70450940E+01 0.68146909E+02 1.753206 1.624984 -1.208554 2.301789 0.993945 3.805970 11.179284 0.450510 1.405538 -0.680848 -0.027135 0.006169 -0.015721 0.031961 -0.001921 0.004814 0.002771 -0.004950 -0.016056 -0.008934 0.002958 0.005977 1.854178 2.064977 -0.359764 0.423392 1.714513 -0.273219 1.783043 -0.000257 11 H 10.573448 5.328536 7.619757 0.130950 1.081290 0.81026880E+01 0.78571772E+02 1.644809 1.594566 -0.932636 2.439168 0.999374 3.207383 8.483141 0.536762 1.176757 -0.735269 -0.000521 -0.028250 -0.020316 0.034801 -0.002219 -0.006714 0.015468 -0.003477 0.002458 -0.015274 -0.003217 0.018491 1.650250 1.424023 0.189927 0.012237 1.974175 0.266482 1.552552 0.000198 12 H 9.306528 7.942074 10.331771 0.130096 1.069964 0.78746074E+01 0.76749486E+02 1.713135 1.632508 -0.876849 2.472751 0.999162 3.337428 9.210106 0.495161 1.269150 -0.712739 -0.024420 0.009154 0.023366 0.035016 0.003405 -0.009340 0.011400 -0.002742 -0.020240 -0.018437 0.006079 0.012359 1.745024 1.845347 -0.053258 -0.406745 1.472802 0.167745 1.916925 0.000177 13 H 11.125188 9.213762 9.897484 0.083685 1.235201 0.90606124E+01 0.91343643E+02 1.869674 1.734521 -1.006987 2.388611 0.997327 3.610747 10.091701 0.487924 1.245182 -0.717065 -0.000825 0.040120 0.021075 0.045326 -0.002356 -0.012262 0.013444 -0.009174 -0.018009 -0.019578 -0.000072 0.019651 1.940753 1.573047 0.313050 0.114830 2.403782 0.457791 1.845428 0.000151 14 H 12.458798 6.648787 7.350985 0.086724 1.267756 0.92692771E+01 0.93503053E+02 1.874456 1.734829 -0.894735 2.443974 0.998732 3.490143 9.596473 0.498686 1.217583 -0.724778 0.030459 -0.016398 -0.031557 0.046824 0.000844 -0.009081 0.015848 -0.000896 -0.002645 -0.018757 0.000938 0.017819 1.940111 2.263829 -0.108480 -0.631553 1.535660 0.129715 2.020845 0.000718 15 H 15.707066 10.036879 14.623009 0.277887 0.629651 0.39591985E+01 0.33071539E+02 1.283720 1.216667 -1.007476 2.479581 0.999977 2.746511 7.432627 0.522988 1.402062 -0.683064 0.014192 0.012371 0.026788 0.032743 -0.014134 0.008596 0.008660 0.029101 0.009443 -0.026244 0.005963 0.020281 1.328745 1.284342 0.037100 0.181112 1.201994 0.294391 1.499897 -0.000099 16 H 6.422464 6.694489 11.033311 0.117294 1.126531 0.79944625E+01 0.78723547E+02 1.794247 1.653423 -1.354803 2.229659 0.994860 3.705441 10.499461 0.485044 1.282360 -0.706281 0.018230 -0.025509 -0.019108 0.036717 -0.005480 -0.002971 0.007759 -0.005877 -0.005312 -0.007392 -0.004615 0.012007 1.883101 2.059521 -0.463918 -0.314304 1.674645 0.347349 1.915136 -0.000236 17 H 5.692413 8.599321 14.471160 0.125025 1.125467 0.81227430E+01 0.80005475E+02 1.783579 1.661902 -1.049772 2.385773 0.997030 3.506951 9.817341 0.487697 1.275085 -0.709941 0.008230 0.004858 0.032200 0.033588 -0.003994 0.000985 0.006419 0.003342 0.028629 -0.010863 -0.000949 0.011812 1.847070 1.789815 -0.043983 0.330167 1.503985 0.325337 2.247409 0.000114 18 H 14.931309 8.852489 11.469116 0.127264 1.049498 0.75660383E+01 0.74263680E+02 1.779774 1.660940 -1.402272 2.217018 0.993080 3.833585 11.224452 0.456381 1.367321 -0.687765 -0.031188 0.010098 -0.013554 0.035474 -0.005176 0.004704 0.004867 0.014473 -0.009630 -0.011796 0.000575 0.011222 1.858898 2.267791 -0.416586 0.209978 1.554088 0.009742 1.754816 -0.000456 19 H 14.064355 10.392018 12.563943 0.117348 1.033062 0.75738699E+01 0.74198575E+02 1.766448 1.662356 -1.038562 2.381184 0.996061 3.717958 10.798680 0.456948 1.368237 -0.689143 0.009013 0.007489 -0.032476 0.034526 0.004078 -0.003163 -0.004182 0.011692 -0.003863 -0.008113 -0.001436 0.009550 1.837774 1.556919 -0.103367 -0.021756 1.635745 -0.238140 2.320659 -0.000149 20 H 13.819872 10.949869 14.006504 0.121890 0.994459 0.70449081E+01 0.68144803E+02 1.753198 1.624976 -1.208616 2.301768 0.993944 3.805947 11.179267 0.450504 1.405561 -0.680843 -0.000582 0.027821 0.015727 0.031964 -0.002742 0.003685 0.004158 0.003037 -0.016049 -0.008935 0.002958 0.005978 1.854170 1.586779 -0.261441 -0.182348 2.192698 0.469740 1.783033 -0.000257 21 H 9.258565 4.256501 -0.027333 0.130925 1.081371 0.81035188E+01 0.78582205E+02 1.644925 1.594675 -0.932665 2.439142 0.999374 3.207548 8.483834 0.536727 1.176799 -0.735259 0.027773 -0.005180 0.020316 0.034798 -0.002722 0.013797 -0.009692 0.001446 0.002450 -0.015275 -0.003214 0.018488 1.650367 2.026952 0.066003 0.263508 1.371494 -0.041686 1.552655 0.000187 22 H 11.632909 9.838792 12.445501 0.130066 1.070062 0.78755108E+01 0.76760246E+02 1.713209 1.632577 -0.876765 2.472758 0.999162 3.337631 9.210687 0.495164 1.269111 -0.712747 -0.004050 0.025764 -0.023355 0.035009 0.002593 0.009283 -0.011447 0.005210 -0.020237 -0.018439 0.006084 0.012356 1.745101 1.466964 0.024559 0.082394 1.851331 -0.432218 1.917009 0.000176 23 H 10.021004 8.313512 12.879788 0.083663 1.235290 0.90614221E+01 0.91353785E+02 1.869752 1.734589 -1.007086 2.388548 0.997326 3.610927 10.092291 0.487919 1.245168 -0.717068 -0.039130 0.008881 -0.021063 0.045317 -0.003971 0.010697 -0.014718 0.006564 -0.018005 -0.019577 -0.000069 0.019646 1.940838 2.493723 0.123788 0.471563 1.483291 0.020281 1.845501 0.000150 24 H 7.585662 2.675679 0.241439 0.086706 1.267833 0.92700741E+01 0.93514472E+02 1.874657 1.735001 -0.894818 2.443940 0.998732 3.490320 9.597592 0.498612 1.217721 -0.724747 0.009920 -0.033141 0.031552 0.046821 0.000605 0.013694 -0.012085 0.001484 -0.002645 -0.018759 0.000945 0.017814 1.940329 1.522545 0.043984 -0.000141 2.277371 -0.644845 2.021071 0.000709 25 H 10.654997 11.456334 7.030585 0.277894 0.629637 0.39590899E+01 0.33070472E+02 1.283713 1.216659 -1.007490 2.479581 0.999977 2.746484 7.432585 0.522983 1.402083 -0.683060 0.014978 0.011415 0.026788 0.032745 -0.007246 0.010215 0.006676 -0.037894 0.009447 -0.026245 0.005963 0.020281 1.328738 1.219964 0.050336 0.324833 1.266357 0.118114 1.499894 -0.000097 26 H 5.511198 3.035126 3.440887 0.117304 1.126464 0.79938590E+01 0.78716103E+02 1.794179 1.653364 -1.354770 2.229687 0.994860 3.705291 10.498929 0.485051 1.282365 -0.706281 -0.021311 0.022993 -0.019114 0.036718 -0.006197 0.006997 -0.004472 0.001072 -0.005340 -0.007391 -0.004614 0.012005 1.883027 1.507170 -0.350341 0.276918 2.226851 -0.377802 1.915060 -0.000237 27 H 7.229968 1.936406 6.878736 0.125028 1.125443 0.81224677E+01 0.80001549E+02 1.783504 1.661834 -1.049701 2.385807 0.997030 3.506852 9.816774 0.487727 1.275024 -0.709954 0.006421 0.007086 0.032201 0.033591 -0.003018 0.006484 -0.000322 -0.006239 0.028629 -0.010873 -0.000938 0.011810 1.846991 1.498168 0.015974 0.385145 1.795487 0.257866 2.247317 0.000120 28 H 9.338641 10.935005 3.876692 0.127271 1.049471 0.75658156E+01 0.74261041E+02 1.779754 1.660925 -1.402304 2.217010 0.993080 3.833533 11.224312 0.456379 1.367336 -0.687762 0.003614 -0.032578 -0.013561 0.035473 -0.001899 0.005709 0.003623 -0.017382 -0.009642 -0.011789 0.000568 0.011221 1.858874 1.418662 -0.241993 0.051832 2.403163 0.203708 1.754797 -0.000456 29 H 10.672022 9.775758 4.971519 0.117363 1.033030 0.75735890E+01 0.74195264E+02 1.766426 1.662336 -1.038614 2.381168 0.996062 3.717894 10.798515 0.456945 1.368256 -0.689140 0.009153 0.007327 -0.032478 0.034530 0.006056 -0.004733 -0.002259 -0.007522 -0.003871 -0.008112 -0.001442 0.009553 1.837751 1.591743 -0.110529 -0.237635 1.600875 0.026651 2.320634 -0.000148 30 H 11.169203 9.423935 6.414080 0.121893 0.994461 0.70449295E+01 0.68145058E+02 1.753199 1.624977 -1.208612 2.301770 0.993944 3.805948 11.179272 0.450505 1.405559 -0.680844 0.027136 -0.006169 0.015725 0.031963 -0.001920 0.004814 0.002771 -0.004949 -0.016056 -0.008934 0.002958 0.005976 1.854170 2.064969 -0.359760 0.423392 1.714504 -0.273216 1.783037 -0.000256 31 H 8.373524 10.119090 7.565091 0.130960 1.081204 0.81018649E+01 0.78561735E+02 1.644720 1.594483 -0.932545 2.439222 0.999375 3.207239 8.482628 0.536777 1.176755 -0.735270 0.000523 0.028250 0.020320 0.034803 -0.002219 -0.006714 0.015470 -0.003479 0.002460 -0.015275 -0.003218 0.018493 1.650158 1.423951 0.189910 0.012237 1.974054 0.266458 1.552470 0.000199 32 H 9.640444 7.505552 4.853077 0.130091 1.069972 0.78746822E+01 0.76750348E+02 1.713139 1.632512 -0.876794 2.472772 0.999162 3.337443 9.210136 0.495163 1.269144 -0.712741 0.024422 -0.009156 -0.023362 0.035014 0.003406 -0.009342 0.011399 -0.002744 -0.020239 -0.018438 0.006079 0.012358 1.745028 1.845350 -0.053257 -0.406744 1.472806 0.167744 1.916928 0.000179 33 H 7.821784 6.233864 5.287364 0.083680 1.235205 0.90606463E+01 0.91344117E+02 1.869684 1.734530 -1.006962 2.388623 0.997327 3.610747 10.091725 0.487921 1.245190 -0.717064 0.000828 -0.040123 -0.021072 0.045327 -0.002356 -0.012262 0.013445 -0.009175 -0.018010 -0.019578 -0.000073 0.019651 1.940763 1.573056 0.313051 0.114830 2.403794 0.457794 1.845439 0.000151 34 H 6.488174 8.798839 7.833863 0.086720 1.267744 0.92691927E+01 0.93502603E+02 1.874506 1.734870 -0.894699 2.444002 0.998733 3.490123 9.596644 0.498656 1.217652 -0.724763 -0.030459 0.016398 0.031562 0.046828 0.000843 -0.009080 0.015848 -0.000894 -0.002638 -0.018757 0.000938 0.017819 1.940166 2.263897 -0.108487 -0.631583 1.535696 0.129722 2.020906 0.000720 35 H 3.239906 5.410747 0.561839 0.277899 0.629624 0.39589856E+01 0.33069391E+02 1.283697 1.216645 -1.007532 2.479567 0.999977 2.746448 7.432470 0.522985 1.402087 -0.683059 -0.014191 -0.012372 -0.026787 0.032741 -0.014135 0.008594 0.008654 0.029102 0.009442 -0.026240 0.005958 0.020282 1.328721 1.284317 0.037102 0.181110 1.201973 0.294386 1.499874 -0.000100 36 H 12.524508 8.753137 4.151537 0.117300 1.126503 0.79942117E+01 0.78720479E+02 1.794221 1.653400 -1.354747 2.229687 0.994860 3.705375 10.499242 0.485045 1.282365 -0.706280 -0.018230 0.025508 0.019109 0.036717 -0.005482 -0.002970 0.007758 -0.005875 -0.005318 -0.007393 -0.004614 0.012006 1.883073 2.059489 -0.463909 -0.314298 1.674623 0.347343 1.915107 -0.000230 37 H 13.254559 6.848305 0.713688 0.125043 1.125356 0.81217055E+01 0.79992394E+02 1.783438 1.661778 -1.049660 2.385841 0.997031 3.506702 9.816345 0.487724 1.275058 -0.709947 -0.008231 -0.004863 -0.032203 0.033592 -0.003996 0.000986 0.006416 0.003344 0.028630 -0.010864 -0.000947 0.011811 1.846919 1.789661 -0.043971 0.330129 1.503875 0.325302 2.247221 0.000115 38 H 4.015663 6.595137 3.715732 0.127266 1.049509 0.75661212E+01 0.74264485E+02 1.779763 1.660931 -1.402291 2.217007 0.993080 3.833570 11.224303 0.456391 1.367291 -0.687770 0.031187 -0.010099 0.013554 0.035473 -0.005175 0.004703 0.004866 0.014471 -0.009637 -0.011794 0.000573 0.011221 1.858884 2.267773 -0.416580 0.209975 1.554076 0.009743 1.754802 -0.000457 39 H 4.882617 5.055608 2.620905 0.117352 1.033035 0.75736200E+01 0.74195381E+02 1.766407 1.662320 -1.038482 2.381223 0.996062 3.717870 10.798307 0.456957 1.368224 -0.689146 -0.009015 -0.007494 0.032474 0.034525 0.004079 -0.003163 -0.004183 0.011694 -0.003859 -0.008115 -0.001436 0.009551 1.837730 1.556882 -0.103362 -0.021755 1.635706 -0.238132 2.320600 -0.000152 40 H 5.127100 4.497757 1.178344 0.121912 0.994356 0.70440316E+01 0.68134429E+02 1.753109 1.624901 -1.208659 2.301773 0.993945 3.805730 11.178594 0.450503 1.405606 -0.680836 0.000579 -0.027827 -0.015731 0.031971 -0.002739 0.003685 0.004159 0.003035 -0.016052 -0.008935 0.002960 0.005975 1.854072 1.586700 -0.261416 -0.182331 2.192572 0.469704 1.782943 -0.000259 41 H 5.009233 7.376155 0.027333 0.130952 1.081229 0.81021387E+01 0.78565317E+02 1.644769 1.594530 -0.932526 2.439226 0.999375 3.207300 8.482932 0.536757 1.176785 -0.735263 -0.027774 0.005177 -0.020322 0.034801 -0.002723 0.013800 -0.009691 0.001446 0.002454 -0.015276 -0.003215 0.018491 1.650208 2.026735 0.065991 0.263471 1.371376 -0.041679 1.552513 0.000185 42 H 7.314063 5.608834 2.739347 0.130083 1.070006 0.78749934E+01 0.76754001E+02 1.713158 1.632530 -0.876714 2.472793 0.999162 3.337518 9.210326 0.495167 1.269122 -0.712745 0.004050 -0.025768 0.023354 0.035011 0.002592 0.009283 -0.011447 0.005208 -0.020235 -0.018439 0.006083 0.012356 1.745048 1.466922 0.024557 0.082389 1.851274 -0.432197 1.916948 0.000174 43 H 8.925968 7.134114 2.305060 0.083673 1.235274 0.90612809E+01 0.91352010E+02 1.869736 1.734576 -1.007001 2.388589 0.997326 3.610890 10.092170 0.487921 1.245169 -0.717068 0.039131 -0.008888 0.021063 0.045320 -0.003972 0.010699 -0.014718 0.006566 -0.018006 -0.019577 -0.000071 0.019648 1.940819 2.493689 0.123783 0.471557 1.483280 0.020280 1.845489 0.000150 44 H 11.361310 12.771947 14.943409 0.086723 1.267768 0.92695139E+01 0.93508168E+02 1.874669 1.735009 -0.894702 2.444016 0.998733 3.490209 9.597508 0.498581 1.217805 -0.724729 -0.009924 0.033144 -0.031560 0.046829 0.000604 0.013694 -0.012085 0.001482 -0.002632 -0.018758 0.000942 0.017816 1.940342 1.522549 0.043979 -0.000138 2.277389 -0.644857 2.021088 0.000707 45 C 9.318954 3.352968 9.678822 0.269069 33.021560 0.33299895E+03 0.73155354E+04 9.081506 6.163066 0.102203 2.061397 0.999403 24.397884 67.547747 0.651810 0.427742 -1.058304 -0.026285 0.032405 -0.019426 0.046026 -0.023095 0.020249 -0.002271 -0.049414 -0.011649 -0.040919 0.002725 0.038194 11.653595 6.455839 -3.709713 3.017694 17.215684 -1.944233 11.289263 -0.000596 46 C 12.763850 14.316309 11.760665 -0.018314 41.190065 0.43972972E+03 0.10281033E+05 10.211330 6.890034 0.007923 1.997855 0.999280 27.431998 76.522572 0.647093 0.404844 -1.080741 -0.005924 -0.001731 -0.057433 0.057764 -0.004715 0.007436 -0.002256 -0.008199 -0.041791 -0.016757 0.002515 0.014241 12.975682 6.476774 -2.028725 3.569643 14.688286 1.660422 17.761984 -0.000786 47 C 12.599795 12.751466 9.940002 -0.006151 41.565272 0.43309191E+03 0.10098190E+05 10.330341 6.866979 -0.050067 1.981054 0.999304 27.354039 76.467245 0.643369 0.408303 -1.077294 -0.000515 0.050305 0.010092 0.051310 -0.003871 0.006027 -0.001567 0.000940 0.025253 -0.008701 -0.002745 0.011446 13.564855 6.766263 -3.673204 1.924344 20.831834 3.107999 13.096469 -0.004548 48 C 13.002721 13.054799 11.230714 -0.179764 40.251304 0.48374128E+03 0.11749109E+05 10.359172 7.463336 -0.219543 1.881271 0.999412 31.478144 93.758726 0.584023 0.431801 -1.048428 0.005204 0.026988 -0.021523 0.034909 -0.008713 0.002519 -0.029706 0.034018 -0.052407 -0.043140 0.012237 0.030903 12.535424 6.159849 -1.812000 2.175232 16.370541 3.675684 15.075882 0.004518 49 C 12.939980 11.404080 9.359940 0.558464 26.737969 0.26777114E+03 0.56254670E+04 8.189717 5.740707 -0.021315 2.033886 0.999630 22.955924 64.175429 0.631703 0.461528 -1.028241 0.019374 -0.048167 -0.020059 0.055658 0.059276 -0.018431 -0.032351 0.111492 -0.066575 -0.079819 -0.020079 0.099898 10.352306 5.678529 -2.620025 1.172509 15.381863 2.674764 9.996525 0.010848 50 C 11.972269 13.717403 9.177722 -0.236861 41.495195 0.47761668E+03 0.11523243E+05 10.451554 7.316407 -0.035887 1.943073 0.999489 31.199274 91.570603 0.604037 0.420288 -1.059220 0.014291 -0.015610 0.007959 0.022611 0.003414 0.011771 -0.004100 0.067881 0.107560 -0.052293 0.010910 0.041383 13.103162 7.139275 -4.084751 2.441569 21.257558 0.146323 10.912654 0.004655 51 C 9.742788 3.655920 10.968016 -0.236082 40.676999 0.51313474E+03 0.12635214E+05 10.427286 7.682364 -0.235470 1.882038 0.998548 31.812591 95.088312 0.576720 0.431310 -1.049802 0.013029 -0.017558 0.015709 0.026923 -0.012692 -0.007783 0.007205 -0.003690 -0.118749 -0.041119 0.006994 0.034125 12.410834 7.029099 -2.918884 3.968242 14.308139 -2.038861 15.895263 0.004019 52 C 9.746508 6.457225 9.047132 0.175199 28.412908 0.38118912E+03 0.86744515E+04 8.380015 6.712611 -0.116289 1.997580 0.999519 25.303103 71.634051 0.607199 0.443276 -1.047402 -0.014306 -0.014356 0.015313 0.025401 0.005382 0.010301 -0.015576 0.006404 -0.013741 -0.022936 0.008448 0.014489 9.635209 10.516889 4.451523 -2.199743 11.438852 0.408700 6.949887 0.002279 53 C 13.189099 14.655272 13.156152 0.614516 26.350228 0.25056851E+03 0.51825881E+04 8.101640 5.595396 -0.020772 2.047711 0.999401 22.173364 61.707550 0.632004 0.468561 -1.023336 0.042866 0.019927 0.057676 0.074572 0.024787 -0.057279 -0.022592 0.102379 -0.174813 -0.081911 -0.026429 0.108340 9.998008 5.020468 -1.212857 2.360343 12.248455 0.402948 12.725101 0.022460 54 C 8.508616 5.631932 9.271868 -0.110062 27.918664 0.37360030E+03 0.85312189E+04 8.231284 6.514294 -0.322188 1.920246 0.995617 27.995943 81.626483 0.629714 0.425950 -1.048954 0.041916 -0.095316 -0.030975 0.108635 0.002727 -0.001732 0.021215 -0.061039 -0.061826 -0.028008 -0.019494 0.047502 9.735342 9.093028 0.880722 -0.072756 12.817615 -1.148872 7.295384 -0.000014 55 C 10.679805 6.098842 8.129968 -0.208267 30.131753 0.44213474E+03 0.10427679E+05 8.355229 6.998425 0.196678 2.033288 0.999673 29.729372 85.315633 0.625167 0.415410 -1.065945 0.018980 -0.004620 -0.003405 0.019829 -0.002875 0.004152 0.012222 -0.015029 0.011530 -0.013583 -0.003409 0.016992 9.101574 10.766043 3.607825 -2.551293 9.392062 0.176495 7.146617 0.001114 56 C 9.935809 7.649540 9.713747 -0.200487 30.949294 0.43219261E+03 0.10147651E+05 8.520932 6.921310 0.212069 2.046749 0.999304 29.391997 84.491472 0.627606 0.415653 -1.064503 0.003913 -0.004289 0.008790 0.010534 -0.012652 -0.012970 -0.003158 0.019261 -0.003831 -0.019932 -0.001620 0.021553 9.490082 10.390574 3.875685 -1.729435 10.463355 1.269412 7.616318 0.000711 57 C 11.045472 8.395463 9.460160 0.081340 25.626549 0.33255027E+03 0.73429701E+04 7.627089 6.141163 0.180995 2.067823 0.999779 26.313468 74.343575 0.652253 0.425280 -1.054094 0.027878 -0.034768 -0.032024 0.054878 -0.030040 0.017059 0.002918 -0.041464 0.032446 -0.046652 0.013992 0.032660 8.474824 9.621797 2.955470 -1.872945 8.858060 1.166090 6.944614 0.003627 58 C 11.815713 6.916512 7.967490 0.101232 24.757004 0.32159624E+03 0.70301517E+04 7.434673 6.023332 0.220583 2.088594 0.999791 25.786890 72.097234 0.662306 0.423052 -1.057241 -0.010685 0.023826 0.038271 0.046330 -0.033019 0.006881 -0.003915 0.002626 0.092171 -0.048455 0.014144 0.034311 8.194438 10.030339 2.656449 -2.171500 7.982308 0.920904 6.570666 0.004447 59 C 16.125480 8.902386 13.098450 0.269081 33.021107 0.33299265E+03 0.73153680E+04 9.081473 6.163032 0.102161 2.061390 0.999403 24.397623 67.547064 0.651807 0.427746 -1.058301 -0.026461 0.032243 0.019427 0.046014 -0.030956 0.001857 0.020287 0.027172 -0.011670 -0.040905 0.002723 0.038181 11.653599 15.315732 -5.531433 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-1.084363 -0.089528 0.003604 -0.084548 0.123193 -0.087123 0.048188 0.062281 0.156410 -0.014063 -0.154215 0.031421 0.122794 12.333223 17.918646 -5.018944 -2.249721 9.290693 3.846460 9.790331 -0.000386 104 N 10.991111 7.193102 14.147723 -0.229125 32.919626 0.50199237E+03 0.12017626E+05 8.568062 7.278680 -0.066329 2.016746 0.996595 27.448797 75.123327 0.646465 0.395767 -1.097213 0.123323 0.106112 -0.036974 0.166839 -0.075702 0.024901 -0.000037 -0.014554 0.133457 -0.100658 0.033326 0.067332 9.337404 9.764841 2.079694 1.458019 10.157685 -2.362388 8.089686 0.037302 105 N 10.303963 11.189497 6.292601 -0.363667 38.202635 0.44621713E+03 0.10459718E+05 9.708860 6.909228 -0.195771 1.969782 0.998538 28.067838 78.122500 0.651311 0.401184 -1.084364 -0.014486 -0.088404 -0.084564 0.123191 -0.049194 0.070710 0.034666 -0.212499 -0.014063 -0.154225 0.031416 0.122809 12.333102 7.660421 -2.909688 3.314595 19.548464 -2.978232 9.790419 -0.000372 106 N 6.919709 7.409740 6.555299 -0.229209 32.923160 0.50206230E+03 0.12019692E+05 8.568566 7.279116 -0.066237 2.016735 0.996597 27.450814 75.129530 0.646457 0.395759 -1.097221 0.128814 0.099444 -0.036974 0.166880 -0.072429 0.004981 0.024393 -0.046359 0.133482 -0.100658 0.033333 0.067325 9.337937 10.963015 1.833647 -2.020474 8.960642 1.903933 8.090154 0.037339 107 N 3.571972 5.700849 1.299823 -0.363648 38.201659 0.44620478E+03 0.10459358E+05 9.708747 6.909167 -0.195875 1.969761 0.998537 28.067286 78.120748 0.651309 0.401188 -1.084361 0.089524 -0.003631 0.084548 0.123192 -0.087126 0.048173 0.062269 0.156406 -0.014086 -0.154200 0.031406 0.122794 12.332961 17.918043 -5.018710 -2.249640 9.290541 3.846472 9.790298 -0.000393 108 N 7.955861 8.254524 1.037125 -0.229175 32.922051 0.50204005E+03 0.12019048E+05 8.568447 7.279003 -0.066331 2.016720 0.996596 27.450163 75.127851 0.646454 0.395764 -1.097216 -0.123341 -0.106133 0.036961 0.166863 -0.075705 0.024901 -0.000042 -0.014572 0.133455 -0.100661 0.033325 0.067336 9.337826 9.765174 2.079838 1.458025 10.158259 -2.362516 8.090044 0.037326 109 O 13.507998 10.552293 10.085776 -0.556999 35.904441 0.51990096E+03 0.12390731E+05 8.661209 7.049600 0.504976 2.221641 0.995171 27.385671 71.617041 0.716952 0.358459 -1.139704 -0.014215 0.020942 0.007548 0.026412 -0.008136 0.007136 -0.044722 -0.005223 -0.094437 -0.057817 0.009932 0.047885 10.021470 7.461110 -3.542640 1.950823 12.903794 -1.845951 9.699507 0.030006 110 O 12.656488 11.180693 8.146671 -0.565478 33.560434 0.48928436E+03 0.11489068E+05 8.242286 6.809585 0.512715 2.219195 0.995358 27.464019 71.363817 0.733958 0.355395 -1.141793 -0.011150 0.014388 0.008657 0.020156 0.029022 0.012630 0.032520 0.066165 0.134536 -0.072483 0.009376 0.063107 9.395935 6.641384 -0.329590 2.479688 9.047878 2.722248 12.498543 0.034189 111 O 10.709183 4.217258 13.540329 -0.587529 41.003943 0.55012385E+03 0.13322273E+05 9.438003 7.248842 0.239823 2.115376 0.997051 28.247857 74.917602 0.706123 0.358186 -1.137807 0.030599 -0.019273 -0.037921 0.052400 0.003281 -0.051510 0.020660 -0.006679 -0.176046 -0.086412 0.034022 0.052391 11.242882 5.831677 -1.528817 -0.165344 19.036424 4.404427 8.860544 0.050528 112 O 13.670232 13.713282 13.847063 -0.551562 39.223623 0.51692032E+03 0.12310822E+05 9.203005 7.025016 0.203716 2.126038 0.994521 27.337679 71.633364 0.718357 0.358016 -1.139240 0.003096 0.013494 -0.028683 0.031849 -0.015962 -0.017825 -0.050428 0.037682 -0.025072 -0.068264 0.028853 0.039411 11.133007 6.558457 -2.369176 3.042132 12.457331 -5.350486 14.383234 0.040728 113 O 8.230009 6.249104 12.691496 -0.557034 35.907425 0.51995169E+03 0.12392283E+05 8.661781 7.050010 0.505119 2.221677 0.995172 27.386346 71.620568 0.716919 0.358466 -1.139695 -0.017599 0.018095 -0.007425 0.026312 -0.008521 -0.042373 0.016012 -0.001605 -0.094519 -0.057837 0.009926 0.047911 10.022197 11.286198 -4.329328 -1.415277 9.080221 2.282761 9.700172 0.029973 114 O 7.785977 7.209724 14.630601 -0.565502 33.565040 0.48936307E+03 0.11491449E+05 8.243270 6.810322 0.512702 2.219188 0.995359 27.464807 71.368952 0.733884 0.355415 -1.141770 -0.011764 0.013717 -0.008660 0.020038 0.039732 0.034424 0.005823 -0.037879 0.134567 -0.072502 0.009365 0.063137 9.397138 8.821487 -0.777803 3.166370 6.869892 1.880848 12.500036 0.034145 115 O 14.998911 7.714709 9.236943 -0.587572 41.003531 0.55012289E+03 0.13322187E+05 9.437777 7.248709 0.239849 2.115361 0.997053 28.248530 74.918174 0.706151 0.358173 -1.137822 0.012716 -0.033916 0.038023 0.052514 0.001712 0.009839 -0.054632 0.008672 -0.176076 -0.086425 0.034006 0.052419 11.242569 17.897012 -4.009522 4.280883 6.970255 -1.049017 8.860440 0.050561 116 O 5.101116 6.726809 8.930209 -0.551541 39.220112 0.51686935E+03 0.12309265E+05 9.202370 7.024597 0.203563 2.126000 0.994520 27.336878 71.629522 0.718392 0.358009 -1.139249 -0.013790 -0.000342 0.028744 0.031883 -0.007217 -0.052981 -0.007322 -0.047211 -0.025124 -0.068261 0.028855 0.039406 11.132169 11.282396 -3.340329 -4.627754 7.731906 4.057029 14.382205 0.040740 117 O 5.438974 4.895333 5.099072 -0.557032 35.903542 0.51988840E+03 0.12390335E+05 8.660992 7.049466 0.504995 2.221640 0.995171 27.385702 71.616422 0.716968 0.358454 -1.139710 0.014215 -0.020959 -0.007564 0.026431 -0.008129 0.007133 -0.044721 -0.005203 -0.094441 -0.057819 0.009945 0.047874 10.021168 7.460905 -3.542475 1.950730 12.903377 -1.845840 9.699221 0.030013 118 O 6.290484 4.266933 7.038177 -0.565485 33.556387 0.48921518E+03 0.11486991E+05 8.241483 6.808992 0.512727 2.219210 0.995358 27.462975 71.358765 0.734011 0.355383 -1.141807 0.011167 -0.014407 -0.008638 0.020172 0.029030 0.012620 0.032509 0.066182 0.134537 -0.072491 0.009394 0.063097 9.394941 6.640760 -0.329505 2.479418 9.046802 2.721850 12.497262 0.034192 119 O 8.237789 11.230368 1.644519 -0.587565 41.006081 0.55015999E+03 0.13323364E+05 9.438350 7.249097 0.239890 2.115385 0.997051 28.248665 74.920307 0.706108 0.358187 -1.137806 -0.030673 0.019339 0.037918 0.052465 0.003278 -0.051500 0.020661 -0.006640 -0.175983 -0.086388 0.033995 0.052392 11.243303 5.831858 -1.528908 -0.165339 19.037142 4.404584 8.860911 0.050557 120 O 5.276740 1.734344 1.337785 -0.551490 39.222443 0.51689732E+03 0.12310184E+05 9.203020 7.025009 0.203605 2.126040 0.994520 27.336331 71.630458 0.718332 0.358031 -1.139223 -0.003132 -0.013485 0.028604 0.031778 -0.015968 -0.017834 -0.050451 0.037684 -0.025124 -0.068294 0.028866 0.039428 11.133060 6.558517 -2.369214 3.042191 12.457389 -5.350580 14.383273 0.040692 121 O 10.716963 9.198522 2.493352 -0.557028 35.905680 0.51992454E+03 0.12391439E+05 8.661405 7.049760 0.505074 2.221660 0.995172 27.386181 71.618895 0.716944 0.358459 -1.139704 0.017633 -0.018114 0.007490 0.026366 -0.008505 -0.042376 0.016003 -0.001629 -0.094494 -0.057837 0.009944 0.047893 10.021695 11.285590 -4.329032 -1.415180 9.079781 2.282622 9.699713 0.030003 122 O 11.160995 8.237902 0.554247 -0.565464 33.559387 0.48926576E+03 0.11488526E+05 8.242148 6.809485 0.512705 2.219206 0.995358 27.463370 71.361884 0.733959 0.355398 -1.141790 0.011808 -0.013784 0.008638 0.020101 0.039740 0.034403 0.005817 -0.037902 0.134553 -0.072506 0.009389 0.063117 9.395754 8.820029 -0.777557 3.165754 6.868956 1.880617 12.498277 0.034167 123 O 3.948061 7.732917 5.947905 -0.587573 41.003970 0.55013070E+03 0.13322426E+05 9.437871 7.248782 0.239858 2.115363 0.997053 28.248616 74.918588 0.706144 0.358175 -1.137820 -0.012732 0.033944 -0.038008 0.052526 0.001717 0.009843 -0.054626 0.008659 -0.176061 -0.086417 0.034000 0.052417 11.242669 17.897199 -4.009584 4.280858 6.970320 -1.049005 8.860489 0.050579 124 O 13.845856 8.720817 6.254639 -0.551523 39.221115 0.51688209E+03 0.12309682E+05 9.202668 7.024793 0.203492 2.125988 0.994519 27.336682 71.630047 0.718363 0.358020 -1.139237 0.013795 0.000349 -0.028704 0.031849 -0.007220 -0.052991 -0.007321 -0.047212 -0.025139 -0.068272 0.028858 0.039414 11.132573 11.282800 -3.340477 -4.627962 7.732178 4.057227 14.382740 0.040733 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.999682 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 146558 The rms potential error without charges in kcal/mol is= 4.35468 The rms potential error with partial charges in kcal/mol is= 1.00911 The RRMSE value at monopole order= 0.23173 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.00210 The RRMSE value at monopole order with cloud penetration is= 0.23012 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36684 The RRMSE value at dipole order= 0.08424 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35871 The RRMSE value at dipole order with cloud penetration= 0.08237 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.